N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide

C16H13IN2OS — CID 3318366

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(I)c3)sc2c1
InChIInChI=1S/C16H13IN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20)
InChIKeyQCIIKDLEHQDUAL-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.77
Rot. Bonds2

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide (PubChem CID 3318366) has the molecular formula C16H13IN2OS and a molecular weight of 408.26 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
PubChem CID3318366
Molecular FormulaC16H13IN2OS
Molecular Weight408.26 g/mol
Exact Mass407.98
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(I)c3)sc2c1
InChIInChI=1S/C16H13IN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20)
InChIKeyQCIIKDLEHQDUAL-UHFFFAOYSA-N
XLogP4.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodothiophene-3-carboxamide
CID 79693774
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5218207
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4854567
5-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 60735708
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35999033
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55628812

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide (CID 3318366) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide is Cc1cc(C)c2nc(NC(=O)c3cccc(I)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide?
The InChIKey is QCIIKDLEHQDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2OS/c1-9-6-10(2)14-13(7-9)21-16(18-14)19-15(20)11-4-3-5-12(17)8-11/h3-8H,1-2H3,(H,18,19,20).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide has a molecular weight of 408.26 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide is sourced from PubChem (CID 3318366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).